1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid

C47H35BBr2O2 — CID 160977391

IUPAC1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid
SMILESBrc1cccc2cccc(Br)c12.C1=C(c2cccc3cccc(C4=Cc5ccccc5C4)c23)Cc2ccccc21.OB(O)C1=Cc2ccccc2C1
InChIInChI=1S/C28H20.C10H6Br2.C9H9BO2/c1-2-8-21-16-24(15-20(21)7-1)26-13-5-11-19-12-6-14-27(28(19)26)25-17-22-9-3-4-10-23(22)18-25;11-8-5-1-3-7-4-2-6-9(12)10(7)8;11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-15,17H,16,18H2;1-6H;1-5,11-12H,6H2
InChIKeySZAZTMDBJHOJEH-UHFFFAOYSA-N
MW802.42 g/mol
LogP12.04
Rot. Bonds3

About 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid

1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid (PubChem CID 160977391) has the molecular formula C47H35BBr2O2 and a molecular weight of 802.42 g/mol. Its IUPAC name is 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid.

Molecular Properties

Compound Name1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid
PubChem CID160977391
Molecular FormulaC47H35BBr2O2
Molecular Weight802.42 g/mol
Exact Mass800.11
IUPAC Name1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid
SMILESBrc1cccc2cccc(Br)c12.C1=C(c2cccc3cccc(C4=Cc5ccccc5C4)c23)Cc2ccccc21.OB(O)C1=Cc2ccccc2C1
InChIInChI=1S/C28H20.C10H6Br2.C9H9BO2/c1-2-8-21-16-24(15-20(21)7-1)26-13-5-11-19-12-6-14-27(28(19)26)25-17-22-9-3-4-10-23(22)18-25;11-8-5-1-3-7-4-2-6-9(12)10(7)8;11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-15,17H,16,18H2;1-6H;1-5,11-12H,6H2
InChIKeySZAZTMDBJHOJEH-UHFFFAOYSA-N
XLogP12.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.42
LogP ≤ 512.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid?
The IUPAC name of 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid (CID 160977391) is 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid.
What is the SMILES notation for 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid?
The canonical SMILES for 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid is Brc1cccc2cccc(Br)c12.C1=C(c2cccc3cccc(C4=Cc5ccccc5C4)c23)Cc2ccccc21.OB(O)C1=Cc2ccccc2C1.
What is the InChIKey of 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid?
The InChIKey is SZAZTMDBJHOJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20.C10H6Br2.C9H9BO2/c1-2-8-21-16-24(15-20(21)7-1)26-13-5-11-19-12-6-14-27(28(19)26)25-17-22-9-3-4-10-23(22)18-25;11-8-5-1-3-7-4-2-6-9(12)10(7)8;11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-15,17H,16,18H2;1-6H;1-5,11-12H,6H2.
What are the key properties of 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid?
1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid has a molecular weight of 802.42 g/mol, XLogP of 12.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid is sourced from PubChem (CID 160977391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).